Structure of PDB 4ai9 Chain A Binding Site BS02

Receptor Information
>4ai9 Chain A (length=348) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRA
SYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYC
TPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTIL
DLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKS
WYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPF
DKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCS
CRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLK
Ligand information
Ligand IDDZA
InChIInChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11)
InChIKeyNOQGZXFMHARMLW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2CN(C)NC(=O)CCC(=O)O
CACTVS 3.385CN(C)NC(=O)CCC(O)=O
ACDLabs 12.01O=C(NN(C)C)CCC(=O)O
FormulaC6 H12 N2 O3
NameDAMINOZIDE
ChEMBLCHEMBL2164243
DrugBank
ZINCZINC000001532111
PDB chain4ai9 Chain A Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4ai9 Plant growth regulator daminozide is a selective inhibitor of human KDM2/7 histone demethylases.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		E23 Y33 F353
Binding residue
(residue number reindexed from 1)		E16 Y26 F346
Annotation score2
Binding affinityBindingDB: IC50=>3300000nM
Enzymatic activity
Catalytic site (original residue number in PDB) G170 Y177 H188 E190 H276 S288
Catalytic site (residue number reindexed from 1) G163 Y170 H181 E183 H269 S281
Enzyme Commision number 1.14.11.66: [histone H3]-trimethyl-L-lysine(9) demethylase.
1.14.11.69: [histone H3]-trimethyl-L-lysine(36) demethylase.
External links
PDB RCSB:4ai9, PDBe:4ai9, PDBj:4ai9
PDBsum4ai9
PubMed22724510
UniProtO75164|KDM4A_HUMAN Lysine-specific demethylase 4A (Gene Name=KDM4A)

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